CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	D3	¹A₁

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-344.969884
Energy at 298.15K	-344.987066
HF Energy	-344.969884
Nuclear repulsion energy	426.003647

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HSEh1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3100	2958	0.00
2	A₁	3069	2928	0.00
3	A₁	1507	1438	0.00
4	A₁	1374	1311	0.00
5	A₁	1269	1211	0.00
6	A₁	1028	981	0.00
7	A₁	993	947	0.00
8	A₁	837	799	0.00
9	A₁	613	585	0.00
10	A₁	80	77	0.00
11	A₂	3119	2977	0.00
12	A₂	3056	2916	112.73
13	A₂	1498	1429	5.36
14	A₂	1390	1327	5.46
15	A₂	1203	1148	0.00
16	A₂	1009	963	19.92
17	A₂	811	774	0.01
18	A₂	790	754	65.97
19	E	3125	2983	83.04
19	E	3125	2983	83.10
20	E	3102	2960	0.01
20	E	3102	2960	0.01
21	E	3062	2922	107.52
21	E	3062	2922	107.53
22	E	3055	2915	0.00
22	E	3055	2915	0.00
23	E	1497	1428	9.87
23	E	1497	1428	9.88
24	E	1484	1416	0.00
24	E	1484	1416	0.00
25	E	1370	1307	10.88
25	E	1370	1307	10.89
26	E	1360	1298	0.00
26	E	1360	1298	0.00
27	E	1338	1277	0.58
27	E	1338	1277	0.58
28	E	1332	1271	0.00
28	E	1332	1271	0.00
29	E	1215	1160	0.00
29	E	1215	1160	0.00
30	E	1117	1066	39.32
30	E	1117	1066	39.34
31	E	1067	1018	0.00
31	E	1067	1018	0.00
32	E	921	879	3.68
32	E	921	879	3.68
33	E	833	795	4.15
33	E	833	795	4.15
34	E	592	565	0.00
34	E	592	565	0.00
35	E	427	407	0.00
35	E	427	407	0.00
36	E	339	323	0.00
36	E	339	323	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40606.0 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 38750.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G**

A	B	C
0.08952	0.08404	0.08404

See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.281
N2	0.000	0.000	-1.281
C3	-0.000	1.374	0.778
C4	1.190	-0.687	0.778
C5	-1.190	-0.687	0.778
C6	0.000	1.374	-0.778
C7	-1.190	-0.687	-0.778
C8	1.190	-0.687	-0.778
H9	0.882	1.885	1.182
H10	-0.884	1.884	1.181
H11	1.191	-1.706	1.182
H12	2.073	-0.176	1.181
H13	-2.073	-0.179	1.182
H14	-1.189	-1.707	1.181
H15	-0.882	1.885	-1.182
H16	0.884	1.884	-1.181
H17	-1.191	-1.706	-1.182
H18	-2.073	-0.176	-1.181
H19	2.073	-0.179	-1.182
H20	1.189	-1.707	-1.181

Atom - Atom Distances (Å)

	N1	N2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
N1		2.5622	1.4633	1.4633	1.4633	2.4756	2.4756	2.4756	2.0833	2.0830	2.0833	2.0830	2.0833	2.0830	3.2241	3.2232	3.2241	3.2232	3.2241	3.2232
N2	2.5622		2.4756	2.4756	2.4756	1.4633	1.4633	1.4633	3.2241	3.2232	3.2241	3.2232	3.2241	3.2232	2.0833	2.0830	2.0833	2.0830	2.0833	2.0830
C3	1.4633	2.4756		2.3800	2.3800	1.5563	2.8434	2.8440	1.0963	1.0963	3.3273	2.6202	2.6213	3.3271	2.2087	2.2087	3.8402	3.2462	3.2483	3.8401
C4	1.4633	2.4756	2.3800		2.3800	2.8434	2.8440	1.5563	2.6213	3.3271	1.0963	1.0963	3.3273	2.6202	3.8402	3.2462	3.2483	3.8401	2.2087	2.2087
C5	1.4633	2.4756	2.3800	2.3800		2.8440	1.5563	2.8434	3.3273	2.6202	2.6213	3.3271	1.0963	1.0963	3.2483	3.8401	2.2087	2.2087	3.8402	3.2462
C6	2.4756	1.4633	1.5563	2.8434	2.8440		2.3800	2.3800	2.2087	2.2087	3.8402	3.2462	3.2483	3.8401	1.0963	1.0963	3.3273	2.6202	2.6213	3.3271
C7	2.4756	1.4633	2.8434	2.8440	1.5563	2.3800		2.3800	3.8402	3.2462	3.2483	3.8401	2.2087	2.2087	2.6213	3.3271	1.0963	1.0963	3.3273	2.6202
C8	2.4756	1.4633	2.8440	1.5563	2.8434	2.3800	2.3800		3.2483	3.8401	2.2087	2.2087	3.8402	3.2462	3.3273	2.6202	2.6213	3.3271	1.0963	1.0963
H9	2.0833	3.2241	1.0963	2.6213	3.3273	2.2087	3.8402	3.2483		1.7655	3.6043	2.3808	3.6043	4.1463	2.9487	2.3622	4.7726	4.3082	3.3559	4.3101
H10	2.0830	3.2232	1.0963	3.3271	2.6202	2.2087	3.2462	3.8401	1.7655		4.1463	3.6037	2.3808	3.6037	2.3622	2.9495	4.3082	3.3518	4.3101	4.7715
H11	2.0833	3.2241	3.3273	1.0963	2.6213	3.8402	3.2483	2.2087	3.6043	4.1463		1.7655	3.6043	2.3808	4.7726	4.3082	3.3559	4.3101	2.9487	2.3622
H12	2.0830	3.2232	2.6202	1.0963	3.3271	3.2462	3.8401	2.2087	2.3808	3.6037	1.7655		4.1463	3.6037	4.3082	3.3518	4.3101	4.7715	2.3622	2.9495
H13	2.0833	3.2241	2.6213	3.3273	1.0963	3.2483	2.2087	3.8402	3.6043	2.3808	3.6043	4.1463		1.7655	3.3559	4.3101	2.9487	2.3622	4.7726	4.3082
H14	2.0830	3.2232	3.3271	2.6202	1.0963	3.8401	2.2087	3.2462	4.1463	3.6037	2.3808	3.6037	1.7655		4.3101	4.7715	2.3622	2.9495	4.3082	3.3518
H15	3.2241	2.0833	2.2087	3.8402	3.2483	1.0963	2.6213	3.3273	2.9487	2.3622	4.7726	4.3082	3.3559	4.3101		1.7655	3.6043	2.3808	3.6043	4.1463
H16	3.2232	2.0830	2.2087	3.2462	3.8401	1.0963	3.3271	2.6202	2.3622	2.9495	4.3082	3.3518	4.3101	4.7715	1.7655		4.1463	3.6037	2.3808	3.6037
H17	3.2241	2.0833	3.8402	3.2483	2.2087	3.3273	1.0963	2.6213	4.7726	4.3082	3.3559	4.3101	2.9487	2.3622	3.6043	4.1463		1.7655	3.6043	2.3808
H18	3.2232	2.0830	3.2462	3.8401	2.2087	2.6202	1.0963	3.3271	4.3082	3.3518	4.3101	4.7715	2.3622	2.9495	2.3808	3.6037	1.7655		4.1463	3.6037
H19	3.2241	2.0833	3.2483	2.2087	3.8402	2.6213	3.3273	1.0963	3.3559	4.3101	2.9487	2.3622	4.7726	4.3082	3.6043	2.3808	3.6043	4.1463		1.7655
H20	3.2232	2.0830	3.8401	2.2087	3.2462	3.3271	2.6202	1.0963	4.3101	4.7715	2.3622	2.9495	4.3082	3.3518	4.1463	3.6037	2.3808	3.6037	1.7655

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.103	N1	C3	H9	108.109
N1	C3	H10	108.084	N1	C4	C8	110.103
N1	C4	H11	108.109	N1	C4	H12	108.084
N1	C5	C7	110.103	N1	C5	H13	108.109
N1	C5	H14	108.084	N2	C6	C3	110.103
N2	C6	H15	108.109	N2	C6	H16	108.084
N2	C7	C5	110.103	N2	C7	H17	108.109
N2	C7	H18	108.084	N2	C8	C4	110.103
N2	C8	H19	108.109	N2	C8	H20	108.084
C3	N1	C4	108.832	C3	N1	C5	108.832
C3	C6	H15	111.568	C3	C6	H16	111.562
C4	N1	C5	108.832	C4	C8	H19	111.568
C4	C8	H20	111.562	C5	C6	H15	101.671
C5	C6	H16	151.041	C6	N2	C7	108.832
C6	N2	C8	108.832	C6	C3	H9	111.568
C6	C3	H10	111.562	C7	N2	C8	108.832
C7	C5	H13	111.568	C7	C5	H14	111.562
C8	C4	H11	111.568	C8	C4	H12	111.562
H9	C3	H10	107.266	H11	C4	H12	107.266
H13	C5	H14	107.266	H15	C6	H16	107.266
H17	C7	H18	107.266	H19	C8	H20	107.266

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	N	-0.409
2	N	-0.409
3	C	-0.120
4	C	-0.120
5	C	-0.120
6	C	-0.120
7	C	-0.120
8	C	-0.120
9	H	0.128
10	H	0.128
11	H	0.128
12	H	0.128
13	H	0.128
14	H	0.128
15	H	0.128
16	H	0.128
17	H	0.128
18	H	0.128
19	H	0.128
20	H	0.128

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.365	0.000	0.000
y	0.000	-46.365	0.000
z	0.000	0.000	-57.168

Traceless
	x	y	z
x	5.402	0.000	0.000
y	0.000	5.402	0.000
z	0.000	0.000	-10.803

Polar
3z²-r²	-21.607
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.978	0.000	0.000
y	0.000	10.978	0.000
z	0.000	0.000	9.436

<r²> (average value of r²) Å²

<r²>	212.655
(<r²>)^1/2	14.583

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12N2 (Triethylenediamine)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)